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Title: Materials Data on VCr2O6 by Materials Project

Abstract

VCr2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is four shorter (1.89 Å) and two longer (1.93 Å) V–O bond length. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms.

Publication Date:
Other Number(s):
mp-1101261
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; VCr2O6; Cr-O-V
OSTI Identifier:
1747807
DOI:
https://doi.org/10.17188/1747807

Citation Formats

The Materials Project. Materials Data on VCr2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747807.
The Materials Project. Materials Data on VCr2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1747807
The Materials Project. 2020. "Materials Data on VCr2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1747807. https://www.osti.gov/servlets/purl/1747807. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747807,
title = {Materials Data on VCr2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {VCr2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is four shorter (1.89 Å) and two longer (1.93 Å) V–O bond length. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms.},
doi = {10.17188/1747807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}